Crystallography Open Database

Information card for entry 2023046

2023045 << 2023046 >> 2023047

Preview

Coordinates	2023046.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Trichlorido(1,4,11-triaza-8-azoniatetracyclo[6.6.2.0^4,16^.0^11,15^]hexadecane 1-oxide-κ<i>O</i>)zinc(II) monohydrate
Formula	C12 H25 Cl3 N4 O2 Zn
Calculated formula	C12 H25 Cl3 N4 O2 Zn
Title of publication	The unanti-cipated oxidation of a tertiary amine in a tetra-cyclic glyoxal-cyclam condensate yielding zinc(II) coordinated to a sterically hindered amine oxide.
Authors of publication	Hubin, Daniel J.; Cunningham, Blue M.; Hubin, Timothy J.; Ebel, Jonathan P.; Krause, Jeanette A.; Oliver, Allen G.
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2024
Journal volume	80
Journal issue	Pt 4
Pages of publication	343 - 346
a	8.7253 ± 0.0008 Å
b	14.3482 ± 0.0014 Å
c	14.0718 ± 0.0013 Å
α	90°
β	104.76 ± 0.002°
γ	90°
Cell volume	1703.5 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0335
Residual factor for significantly intense reflections	0.0237
Weighted residual factors for significantly intense reflections	0.0522
Weighted residual factors for all reflections included in the refinement	0.0556
Goodness-of-fit parameter for all reflections included in the refinement	1.012
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
291718 (current)	2024-05-06	cif/ Updating files of 2023046 Original log message: Adding full bibliography for 2023046.cif.	2023046.cif
290373	2024-03-07	cif/ Adding structures of 2023046 via cif-deposit CGI script.	2023046.cif